7-(2-methoxyethyl)-2-(5-propylthiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 455653
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CCOC
• InChI: InChI=1S/C19H28N2O3S/c1-3-5-16-12-15(13-25-16)17(22)21-9-7-19(14-21)6-4-8-20(18(19)23)10-11-24-2/h12-13H,3-11,14H2,1-2H3
• InChIKey: AAMTYIGGNAGDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-(5-propylthiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-(5-propylthiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(5-propyl-3-thienyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4916115
• LogD (pH = 7.4): 2.491612
• Log P: 2.491612
• 摩尔折射率: 99.8733 cm^3
• 极化性: 38.005066 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6